smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C(N)NN=C1c2ccc(Cl)cc2C[C@H]1Sc1nc2ccccc2s1	ZINC000043078970	205081538	/nfs/dbraw/zinc/08/15/38/205081538.db2.gz	XFXVEYMMUKMXJN-CVZTXRPJSA-N	0	3	387.921	3.644	1	30		GHEFHN
Cc1cc(O[C@H](CCCC[NH2+]Cc2ccc(F)cc2)C(=O)N[O-])cc(C)c1F	ZINC000071296384	222180103	/nfs/dbraw/zinc/18/01/03/222180103.db2.gz	DUBRLRRJAJGWMU-LJQANCHMSA-N	0	3	392.446	3.795	1	30		GHEFHN
CC(C)(CN)O/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000040395430	205063817	/nfs/dbraw/zinc/06/38/17/205063817.db2.gz	XULAZACITAUPHR-RBCZFRTESA-N	0	3	388.552	3.887	1	30		GHEFHN
C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cc3)ccc2C1=O	ZINC000059114040	205178951	/nfs/dbraw/zinc/17/89/51/205178951.db2.gz	JFKJRURGYVFQQJ-QGZVFWFLSA-N	0	3	375.472	3.833	1	30		GHEFHN
N=C(N)NN=C1c2cc(Cl)ccc2C[C@@H]1Sc1nc2ccccc2s1	ZINC000043076215	205081087	/nfs/dbraw/zinc/08/10/87/205081087.db2.gz	MFVWETVYCQYWBB-UGHXVNEISA-N	0	3	387.921	3.644	1	30		GHEFHN
CC(C)n1cc(O)nc1NC(=NC(C)(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000072118474	205304724	/nfs/dbraw/zinc/30/47/24/205304724.db2.gz	MCXNUIIEAYDURL-UHFFFAOYSA-N	0	3	384.311	3.565	1	30		GHEFHN
Cc1cc(C[NH2+]CCCC[C@@H](Nc2ccc(F)c(C)c2)C(=O)N[O-])ccc1F	ZINC000043199527	205081133	/nfs/dbraw/zinc/08/11/33/205081133.db2.gz	ZWTZPMCZDWOSRT-HXUWFJFHSA-N	0	3	391.462	3.828	1	30		GHEFHN
COC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCN)C[C@H]12	ZINC000049863709	205130134	/nfs/dbraw/zinc/13/01/34/205130134.db2.gz	ACYGEUGDVWHAAR-RPDHGYLVSA-N	0	3	390.568	3.802	1	30		GHEFHN
N=C(N)NN=Cc1cc(Br)ccc1OCc1cccc2ccccc21	ZINC000028888677	204882752	/nfs/dbraw/zinc/88/27/52/204882752.db2.gz	QLKXXQDSDZPRHD-FOKLQQMPSA-N	0	3	397.276	3.998	1	30		GHEFHN
CC[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O	ZINC000013864726	207002315	/nfs/dbraw/zinc/00/23/15/207002315.db2.gz	LQVQTKIMPALRSS-OUFAQNRJSA-N	0	3	392.584	3.927	1	30		GHEFHN
C=CCC[C@@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1	ZINC000019364487	206252301	/nfs/dbraw/zinc/25/23/01/206252301.db2.gz	RJVQLCZGVPIMHB-JOCHJYFZSA-N	0	3	376.544	3.819	1	30		GHEFHN
N#CC(c1ccccc1)c1c([C@@H](C#N)c2ccccc2)nc2ccc(N)cc2[n+]1[O-]	ZINC000001616330	206387423	/nfs/dbraw/zinc/38/74/23/206387423.db2.gz	LZNOFCXMXWYZDP-VQTJNVASSA-N	0	3	391.434	3.761	1	30		GHEFHN
C[C@@H]1C[C@@H](Cc2ccc(F)cc2)CCN1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227211	206255981	/nfs/dbraw/zinc/25/59/81/206255981.db2.gz	HHYVOFVVASXMCB-APWZRJJASA-N	0	3	377.463	3.690	1	30		GHEFHN
N#CC(c1ccccc1)c1c([C@@H](C#N)c2ccccc2)nc2ccc(N)cc2[n+]1[O-]	ZINC000001616328	206387744	/nfs/dbraw/zinc/38/77/44/206387744.db2.gz	LZNOFCXMXWYZDP-PMACEKPBSA-N	0	3	391.434	3.761	1	30		GHEFHN
CC[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@]23C)C1=O	ZINC000027208965	207324678	/nfs/dbraw/zinc/32/46/78/207324678.db2.gz	LQVQTKIMPALRSS-RMGMJPOESA-N	0	3	392.584	3.927	1	30		GHEFHN
C[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O	ZINC000027215713	207323893	/nfs/dbraw/zinc/32/38/93/207323893.db2.gz	DCXOCWYTNAVQBU-AHYNVGSKSA-N	0	3	378.557	3.536	1	30		GHEFHN
C[C@]12CC[C@H]3[C@@H](C[C@H](CCO)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000049582930	207710309	/nfs/dbraw/zinc/71/03/09/207710309.db2.gz	TWFLKNSSMFUSMH-LPHACNBESA-N	0	3	390.568	3.538	1	30		GHEFHN
C=C(C)CCN(C1=NCCN1)c1c(Br)cccc1Br	ZINC000028230716	206254646	/nfs/dbraw/zinc/25/46/46/206254646.db2.gz	GQTMXJFCVOPOAB-UHFFFAOYSA-N	0	3	387.119	3.943	1	30		GHEFHN
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([C@H]3CNCCO3)cc2)c1	ZINC000027199286	207324305	/nfs/dbraw/zinc/32/43/05/207324305.db2.gz	DSOZMZYFXRHZGI-DHIUTWEWSA-N	0	3	391.515	3.784	1	30		GHEFHN
C[C@@H]1C[C@H](Cc2ccc(F)cc2)CCN1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227218	206256142	/nfs/dbraw/zinc/25/61/42/206256142.db2.gz	HHYVOFVVASXMCB-VQIMIIECSA-N	0	3	377.463	3.690	1	30		GHEFHN
CCCCS/C=C1\C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H](O5)C1=O	ZINC000027712530	207330690	/nfs/dbraw/zinc/33/06/90/207330690.db2.gz	GKBGJAGOZZKYGM-WSEAMUFLSA-N	0	3	399.556	3.960	1	30		GHEFHN
CCCCS/C=C1\C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H](O5)C1=O	ZINC000027712532	207330159	/nfs/dbraw/zinc/33/01/59/207330159.db2.gz	GKBGJAGOZZKYGM-LESYZWQWSA-N	0	3	399.556	3.960	1	30		GHEFHN
CCN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)[C@H]2C#N	ZINC000073197584	208034866	/nfs/dbraw/zinc/03/48/66/208034866.db2.gz	AFDBGHRXCSHKMT-GFCCVEGCSA-N	0	3	391.302	3.690	1	30		GHEFHN
CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(CC)CC2)cc1	ZINC000100800492	208381640	/nfs/dbraw/zinc/38/16/40/208381640.db2.gz	QBAQOGAFIRUVMX-BZZOAKBMSA-N	0	3	392.547	3.884	1	30		GHEFHN
CN(C)CCN1C(=O)c2cccc3cc(/N=C\c4ccc(C#N)cc4)cc(c32)C1=O	ZINC000028712269	207347071	/nfs/dbraw/zinc/34/70/71/207347071.db2.gz	MMVVPZCIHNTLOJ-YSMPRRRNSA-N	0	3	396.450	3.620	1	30		GHEFHN
Cc1ccc(C[NH2+]CCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)N[O-])cc1	ZINC000064528341	207800916	/nfs/dbraw/zinc/80/09/16/207800916.db2.gz	WXSSZKMYHPTKFZ-HXUWFJFHSA-N	0	3	387.499	3.997	1	30		GHEFHN
CC[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O	ZINC000013864733	207002185	/nfs/dbraw/zinc/00/21/85/207002185.db2.gz	LQVQTKIMPALRSS-IEWUTJNLSA-N	0	3	392.584	3.927	1	30		GHEFHN
CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)cc1	ZINC000028825126	206255995	/nfs/dbraw/zinc/25/59/95/206255995.db2.gz	AGFIIERRTNLUMS-UHFFFAOYSA-N	0	3	384.907	3.926	1	30	in-vitro	GHEFHN
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc([C@@H]3CNCCO3)cc2)c1	ZINC000027199282	207323584	/nfs/dbraw/zinc/32/35/84/207323584.db2.gz	DSOZMZYFXRHZGI-GOTSBHOMSA-N	0	3	391.515	3.784	1	30		GHEFHN
COc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC	ZINC000095577392	208234197	/nfs/dbraw/zinc/23/41/97/208234197.db2.gz	KFPOQSOYYWBGKX-PKNBQFBNSA-N	0	3	385.460	3.549	1	30		GHEFHN
CC(C)(C)NC(=O)N1CCC(N[C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1	ZINC000072101564	222206199	/nfs/dbraw/zinc/20/61/99/222206199.db2.gz	LKBALULURDSHPI-NRFANRHFSA-N	0	3	391.519	3.605	1	30		GHEFHN
C[C@H]1C[C@H](Cc2ccc(F)cc2)CCN1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227222	209180979	/nfs/dbraw/zinc/18/09/79/209180979.db2.gz	HHYVOFVVASXMCB-QFBILLFUSA-N	0	3	377.463	3.690	1	30		GHEFHN
[O-]/N=C1/CCc2cc(-c3cn(C[C@H]4CCC[NH2+]C4)nc3-c3ccncc3)ccc21	ZINC000100411268	581096375	/nfs/dbraw/zinc/09/63/75/581096375.db2.gz	UYOJMJVLQBMLJD-XLVJDEHFSA-N	0	3	387.487	3.736	1	30		GHEFHN
[O-]/N=C1\CCc2cc(-c3cn(CC4CC[NH2+]CC4)nc3-c3ccncc3)ccc21	ZINC000035931977	581096370	/nfs/dbraw/zinc/09/63/70/581096370.db2.gz	CKRMDSYNVASFQQ-HPNDGRJYSA-N	0	3	387.487	3.736	1	30		GHEFHN
C[C@H]1C[C@@H](Cc2ccc(F)cc2)CCN1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227215	209179665	/nfs/dbraw/zinc/17/96/65/209179665.db2.gz	HHYVOFVVASXMCB-LPHOPBHVSA-N	0	3	377.463	3.690	1	30		GHEFHN
CCN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)[C@@H]2C#N	ZINC000073197585	211125915	/nfs/dbraw/zinc/12/59/15/211125915.db2.gz	AFDBGHRXCSHKMT-LBPRGKRZSA-N	0	3	391.302	3.690	1	30		GHEFHN
CC(C)(C)NC(=O)N1CCC(N[C@H](c2ccc(C#N)cc2)c2cccnc2)CC1	ZINC000072101565	222205620	/nfs/dbraw/zinc/20/56/20/222205620.db2.gz	LKBALULURDSHPI-OAQYLSRUSA-N	0	3	391.519	3.605	1	30		GHEFHN
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1	ZINC000013525675	210065851	/nfs/dbraw/zinc/06/58/51/210065851.db2.gz	AQPCFTUFFUSBNZ-QHCPKHFHSA-N	0	3	390.531	3.533	1	30		GHEFHN
COc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1	ZINC000066251250	211001365	/nfs/dbraw/zinc/00/13/65/211001365.db2.gz	UXPFKVWGFWHHFQ-UHFFFAOYSA-N	0	3	383.521	3.540	1	30		GHEFHN
O=c1n(CC#CCN2CCCCCC2)nc(-c2ccccc2)n1-c1ccccc1	ZINC000103169309	209142604	/nfs/dbraw/zinc/14/26/04/209142604.db2.gz	SLFPNJKCCHNBKR-UHFFFAOYSA-N	0	3	386.499	3.580	1	30		GHEFHN
CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(Cl)c1	ZINC000028825134	209179363	/nfs/dbraw/zinc/17/93/63/209179363.db2.gz	VAICHSCZMSGKPN-UHFFFAOYSA-N	0	3	384.907	3.926	1	30	in-vitro	GHEFHN
[O-]/N=C1\CCc2cc(-c3cn(C[C@@H]4CCC[NH2+]C4)nc3-c3ccncc3)ccc21	ZINC000040425226	581096422	/nfs/dbraw/zinc/09/64/22/581096422.db2.gz	UYOJMJVLQBMLJD-VJIXSGFZSA-N	0	3	387.487	3.736	1	30		GHEFHN
CO[C@]1(C#CC(O)(c2ccc(C)cc2)c2ccc(C)cc2)CN2CCC1CC2	ZINC000028563485	212108962	/nfs/dbraw/zinc/10/89/62/212108962.db2.gz	MMMQUSWLVGQDBX-XMMPIXPASA-N	0	3	375.512	3.654	1	30		GHEFHN
Cn1c2ccccc2n2c1c(C#N)c(=NCCCn1ccnc1)c1ccccc12	ZINC000013219100	221264183	/nfs/dbraw/zinc/26/41/83/221264183.db2.gz	YMIJYKRRKAVEFG-UHFFFAOYSA-O	0	3	381.463	3.641	1	30		GHEFHN
C[C@@H](C#Cc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(Cc2ccc(F)cc2)CC1	ZINC000028224004	212109111	/nfs/dbraw/zinc/10/91/11/212109111.db2.gz	KWTLEMLIWNMMDH-INIZCTEOSA-N	0	3	377.463	3.690	1	30		GHEFHN
CCN(CCCC#N)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1C	ZINC000013584802	221275654	/nfs/dbraw/zinc/27/56/54/221275654.db2.gz	URZADVOXNOVKLK-UHFFFAOYSA-N	0	3	393.491	3.927	1	30		GHEFHN
C[C@H](C#Cc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(Cc2ccc(F)cc2)CC1	ZINC000028224007	212109574	/nfs/dbraw/zinc/10/95/74/212109574.db2.gz	KWTLEMLIWNMMDH-MRXNPFEDSA-N	0	3	377.463	3.690	1	30		GHEFHN
C[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O	ZINC000013864730	221293257	/nfs/dbraw/zinc/29/32/57/221293257.db2.gz	DCXOCWYTNAVQBU-LRORJHMASA-N	0	3	378.557	3.536	1	30		GHEFHN
CC(C)N1CC(=O)N=C1N=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1	ZINC000072118159	222206719	/nfs/dbraw/zinc/20/67/19/222206719.db2.gz	JTYJRYXVEUOVGG-UHFFFAOYSA-N	0	3	396.322	3.663	1	30		GHEFHN
O=C(/C=C/c1ccc2c(c1)CCC1(CCN(Cc3ccccc3)CC1)O2)NO	ZINC000073224752	222269321	/nfs/dbraw/zinc/26/93/21/222269321.db2.gz	IKINAHLMBOAPTB-VQHVLOKHSA-N	0	3	378.472	3.565	1	30		GHEFHN
C[C@@H]1CCCCN1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000103169313	212081028	/nfs/dbraw/zinc/08/10/28/212081028.db2.gz	YSMDVDPAAHXULP-HXUWFJFHSA-N	0	3	386.499	3.579	1	30		GHEFHN
CO/N=C1\C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCN)C[C@H]12	ZINC000049803475	222001773	/nfs/dbraw/zinc/00/17/73/222001773.db2.gz	GWZOZHKWXSRRPW-XRZMVQAHSA-N	0	3	389.540	3.542	1	30		GHEFHN
O=C(/C=C/c1ccc2c(c1)C=CC1(CCN(Cc3ccccc3)CC1)O2)NO	ZINC000073224751	222268878	/nfs/dbraw/zinc/26/88/78/222268878.db2.gz	YPHIVHHQTNUIMB-VQHVLOKHSA-N	0	3	376.456	3.646	1	30		GHEFHN
[O-]/N=C1\CCc2cc(-c3cn(C[C@H]4CCC[NH2+]C4)nc3-c3ccncc3)ccc21	ZINC000040425228	581096424	/nfs/dbraw/zinc/09/64/24/581096424.db2.gz	UYOJMJVLQBMLJD-KAAJHJJKSA-N	0	3	387.487	3.736	1	30		GHEFHN
CO[C@]1(C#C[C@H](O)C2c3ccccc3C=Cc3ccccc32)CN2CCC1CC2	ZINC000028563471	212108985	/nfs/dbraw/zinc/10/89/85/212108985.db2.gz	MFJMNDSAKGEJIM-AZGAKELHSA-N	0	3	385.507	3.777	1	30		GHEFHN
N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1	ZINC000017167659	221381284	/nfs/dbraw/zinc/38/12/84/221381284.db2.gz	VGRWYYAIMNFKMI-FSSWDIPSSA-N	0	3	395.418	3.609	1	30		GHEFHN
O=C(N[O-])[C@@H](CCCC[NH2+]Cc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1	ZINC000071315972	222181122	/nfs/dbraw/zinc/18/11/22/222181122.db2.gz	LTORJJKVRNGSHY-GOSISDBHSA-N	0	3	397.853	3.864	1	30		GHEFHN
[O-]/N=C1/CCc2cc(-c3cn(C[C@@H]4CCC[NH2+]C4)nc3-c3ccncc3)ccc21	ZINC000100411265	581096383	/nfs/dbraw/zinc/09/63/83/581096383.db2.gz	UYOJMJVLQBMLJD-QQUBYAQKSA-N	0	3	387.487	3.736	1	30		GHEFHN